1-(2,4-dinitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 91527
• Molecular Formular: C10H5N3O6
• Molecular Mass: 263.1632
• Monoisotopic Mass: 263.0178349
• SMILES: N1(c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H5N3O6/c14-9-3-4-10(15)11(9)7-2-1-6(12(16)17)5-8(7)13(18)19/h1-5H
• InChIKey: LJPKFNSTOUAVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dinitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,4-dinitrophenyl)pyrrole-2,5-dione
• Synonyms: N-(2,4-Dinitrophenyl)maleimide

Database IDs

• MDL Number: MFCD04039041
• PubChem SID: 162078226
• PubChem CID: 299665

CALCULATED PROPERTIES

• Acid pKa: 19.807446
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1256995
• LogD (pH = 7.4): 1.1257
• Log P: 1.1257
• Molar Refractivity: 62.6751 cm^3
• Polarizability: 22.02362 Å^3
• Polar Surface Area: 129.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant